1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one

C24H38N2O3 — CID 108546968

IUPAC1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H38N2O3/c1-5-6-9-22(27)25-15-8-16-26(18-17-25)23(28)10-7-19-29-21-13-11-20(12-14-21)24(2,3)4/h11-14H,5-10,15-19H2,1-4H3
InChIKeyFDFMNHDMZVDRIR-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.39
Rot. Bonds8

About 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 108546968) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID108546968
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H38N2O3/c1-5-6-9-22(27)25-15-8-16-26(18-17-25)23(28)10-7-19-29-21-13-11-20(12-14-21)24(2,3)4/h11-14H,5-10,15-19H2,1-4H3
InChIKeyFDFMNHDMZVDRIR-UHFFFAOYSA-N
XLogP4.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
CID 9118292
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546982
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
4-(4-tert-butylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)butan-1-one
CID 166191715
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one (CID 108546968) is 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)CCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is FDFMNHDMZVDRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-5-6-9-22(27)25-15-8-16-26(18-17-25)23(28)10-7-19-29-21-13-11-20(12-14-21)24(2,3)4/h11-14H,5-10,15-19H2,1-4H3.
What are the key properties of 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 402.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 108546968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).